4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane

C38H38N2O4 — CID 161334399

IUPAC4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane
SMILESC.C=CCC1=CC2CC1C1C(=O)N(c3ccc(Cc4ccc(N5C(=O)C6C7C=C(CC=C)C(C7)C6C5=O)cc4)cc3)C(=O)C21
InChIInChI=1S/C37H34N2O4.CH4/c1-3-5-22-16-24-18-28(22)32-30(24)34(40)38(36(32)42)26-11-7-20(8-12-26)15-21-9-13-27(14-10-21)39-35(41)31-25-17-23(6-4-2)29(19-25)33(31)37(39)43;/h3-4,7-14,16-17,24-25,28-33H,1-2,5-6,15,18-19H2;1H4
InChIKeyVLVJTBMWSWIONS-UHFFFAOYSA-N
MW586.73 g/mol
LogP6.43
Rot. Bonds8

About 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane

4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane (PubChem CID 161334399) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane.

Molecular Properties

Compound Name4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane
PubChem CID161334399
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane
SMILESC.C=CCC1=CC2CC1C1C(=O)N(c3ccc(Cc4ccc(N5C(=O)C6C7C=C(CC=C)C(C7)C6C5=O)cc4)cc3)C(=O)C21
InChIInChI=1S/C37H34N2O4.CH4/c1-3-5-22-16-24-18-28(22)32-30(24)34(40)38(36(32)42)26-11-7-20(8-12-26)15-21-9-13-27(14-10-21)39-35(41)31-25-17-23(6-4-2)29(19-25)33(31)37(39)43;/h3-4,7-14,16-17,24-25,28-33H,1-2,5-6,15,18-19H2;1H4
InChIKeyVLVJTBMWSWIONS-UHFFFAOYSA-N
XLogP6.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane?
The IUPAC name of 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane (CID 161334399) is 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane.
What is the SMILES notation for 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane?
The canonical SMILES for 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane is C.C=CCC1=CC2CC1C1C(=O)N(c3ccc(Cc4ccc(N5C(=O)C6C7C=C(CC=C)C(C7)C6C5=O)cc4)cc3)C(=O)C21.
What is the InChIKey of 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane?
The InChIKey is VLVJTBMWSWIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4.CH4/c1-3-5-22-16-24-18-28(22)32-30(24)34(40)38(36(32)42)26-11-7-20(8-12-26)15-21-9-13-27(14-10-21)39-35(41)31-25-17-23(6-4-2)29(19-25)33(31)37(39)43;/h3-4,7-14,16-17,24-25,28-33H,1-2,5-6,15,18-19H2;1H4.
What are the key properties of 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane?
4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane has a molecular weight of 586.73 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,5-dioxo-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-8-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;methane is sourced from PubChem (CID 161334399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).